5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C25H31ClN4O4 — CID 45180961

IUPAC5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCC(=O)N3CCN(c4ccc(Cl)cn4)CC3)CCC(=O)N2)cc1OC
InChIInChI=1S/C25H31ClN4O4/c1-33-20-5-3-18(15-21(20)34-2)16-25(9-7-23(31)28-25)10-8-24(32)30-13-11-29(12-14-30)22-6-4-19(26)17-27-22/h3-6,15,17H,7-14,16H2,1-2H3,(H,28,31)
InChIKeyZKMMUSGBHRIFHJ-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.07
Rot. Bonds8

About 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 45180961) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID45180961
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCC(=O)N3CCN(c4ccc(Cl)cn4)CC3)CCC(=O)N2)cc1OC
InChIInChI=1S/C25H31ClN4O4/c1-33-20-5-3-18(15-21(20)34-2)16-25(9-7-23(31)28-25)10-8-24(32)30-13-11-29(12-14-30)22-6-4-19(26)17-27-22/h3-6,15,17H,7-14,16H2,1-2H3,(H,28,31)
InChIKeyZKMMUSGBHRIFHJ-UHFFFAOYSA-N
XLogP3.07
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42366712
5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45169979
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 45180961) is 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCC(=O)N3CCN(c4ccc(Cl)cn4)CC3)CCC(=O)N2)cc1OC.
What is the InChIKey of 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZKMMUSGBHRIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-33-20-5-3-18(15-21(20)34-2)16-25(9-7-23(31)28-25)10-8-24(32)30-13-11-29(12-14-30)22-6-4-19(26)17-27-22/h3-6,15,17H,7-14,16H2,1-2H3,(H,28,31).
What are the key properties of 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 487.00 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45180961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).